龚新高 院士

龚新高，1962年6月生于湖南长沙，中国科学院院士，计算凝聚态物理学家，主要从事凝聚态体系结构、电子结构和计算方法发展研究。现任复旦大学物理学系教授、计算物质科学教育部重点实验室主任、上海期智研究院PI。

分子动力学方法及其应用

纳米体系物性的理论研究

新型能源材料的设计和计算

表面和界面的结构和动力学性质

1993年中国科学院院长奖学金特别奖

1995年中国科学院青年科学家奖

1995年安徽省优秀出国人员奖

2009年美国物理学会会士

1. Yang, YL; Ji, JY; Feng, JS ; Chen, SY ; Bellaiche, L ; Xiang, HJ，Two-Dimensional Organic-Inorganic Room-Temperature Multiferroics，Journal of the American Chemical Society，2022

2. Li, H ; Yang, YL ; Deng, SQ; Zhang, LX; Cheng, S ; Guo, EJ ; Zhu, T ; Wang, HH; Wang, JO ; Wu, M ; Gao, P; Xiang, HJ ; Xing, XR ; Chen, J，Role of oxygen vacancies in colossal polarization in SmFeO3-delta thin films，SCIENCE ADVANCES，2022

3. Yang, YL ; Bellaiche, L ; Xiang, HJ ，Ferroelectricity in Charge-Ordering Crystals with Centrosymmetric Lattices，CHINESE PHYSICS LETTERS，2022

4. Gao-Yuan Chen, Zhen-Dong Guo, Xin-Gao Gong, Wan-JianYin，Kinetic pathway of γ-to-δ phase transition in CsPbI3，Chem ，2022

5. Guanjian Cheng, Xin-Gao Gong & Wan-Jian Yin，Crystal structure prediction by combining graph network and optimization algorithm，Nature Communications，2022

6. H. R. Bao, B. Zhao, J. Zhang, Y. Xue, H. Huan, G. Y. Gao, and Z. Q. Yang，Trigonal multivalent polonium monolayers with intrinsic quantum spin Hall effects，Sci. Rep，2022

7. X. J. Liu, J. Y. Zhang, Y. Wang, H. R. Bao, Y. Qi, and Z. Q. Yang，Prediction of high Curie-temperature intrinsic ferromagnetic semiconductors and quantum anomalous Hall states in XBr3 (X = Cu, Ag, Au) Monolayers， J. Mater. Chem. C，2022

8. H. Huan, Y. Xue, B. Zhao, H. R. Bao, L. Liu, and Z. Q. Yang，Tunable Weyl half-semimetals in two-dimensional iron-based materials MFeSe (M = Tl, In, Ga)，Phys. Rev. B，2022

9. L. Liu, H. Huan, Y. Xue, H. R. Bao, and Z. Q. Yang，Anisotropy-induced phase transitions in an intrinsic half-Chern insulator Ni2I2，Nanoscale，2022

10. Shi, Y. F.,Kang, P. L.,Shang, C.,Liu, Z. P.，Methanol Synthesis from CO2/CO Mixture on Cu-Zn Catalysts from Microkinetics-Guided Machine Learning Pathway Search，Journal of the American Chemical Society，2022

11. Ma, S.,Liu, Z. P.，Machine learning potential era of zeolite simulation，Chemical Science,2022

12. Ma, S.,Liu, Z. P.，Zeolite-confined subnanometric PtSn mimicking mortise-and-tenon joinery for catalytic propane dehydrogenation，Nature Communications，2022

13. Li, Y. F.,Liu, Z. P.，Smallest Stable Si/SiO2 Interface that Suppresses Quantum Tunneling from Machine-Learning-Based Global Search，Physical Review Letters，2022

14. Li, F.,Cheng, X.,Lu, L. L.,Yin, Y. C.,Luo, J. D.,Lu, G.,Meng, Y. F.,Mo, H.,Tian, T.,Yang, J. T.,Wen, W.Liu, Z. P.,Zhang, G.,Shang, C.,Yao, H. B，Stable All-Solid-State Lithium Metal Batteries Enabled by Machine Learning Simulation Designed Halide Electrolytes，Nano Letters，2022

15. Kang, P. L.,Shi, Y. F.,Shang, C.,Liu, Z. P.，Artificial intelligence pathway search to resolve catalytic glycerol hydrogenolysis selectivity，Chemical Science，2022

16. Chen, D.,Shang, C.,Liu, Z. P.，Automated search for optimal surface phases (ASOPs) in grand canonical ensemble powered by machine learning，Journal of Chemical Physics，2022

17. Yong-Gang Xu, Pan Zhang, Guo-Jun Zhu, Ji-Hui Yang,  Xin-Gao Gong，Enhancing Hole Density and Suppressing Recombination Centers through Illumination in Kesterite Thin Film Solar Cells，J. Phys. Chem. Lett. ，2022

18. Hao Wu, Yi-Lin Zhang,  Zhi-Xin Guo, Xin-Gao Gong，Anomalous high thermal conductivity in heavy element compounds with van der Waals interaction，Appl. Phys. Lett. ，2022

19. Shiru Song,  Ji-Hui Yang, Xin-Gao Gong，Abnormally weak intervalley electron scattering in MoS2 monolayer: insights from the matching between electron and phonon bands，Nanoscale，2022

20. Shanshan Wang, Menglin Huang, Yu-Ning Wu, Weibin Chu, Jin Zhao, Aron Walsh, Xin-Gao Gong, Su-Huai Wei, Shiyou Chen，Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations，Nature Computational，2022

21. Mao Su, Ji-Hui Yang, Zhi-Pan Liu, Xin-Gao Gong，Exploring Large-Lattice-Mismatched Interfaces with Neural Network Potentials: The Case of the CdS/CdTe Heterostructure，J. Phys. Chem，2022

22. Dan-Dong Wang,  Xin-Gao Gong, Ji-Hui Yang，Semiconductor-to-metal transition from monolayer to bilayer blue phosphorous induced by extremely strong interlayer coupling: a first-principles study，Nanoscale，2022

23. Yuqiang Fang, Ke Yang, Enze Zhang, Shanshan Liu, Zehao Jia, Yuda Zhang, Hua Wu, Faxian Xiu, and Fuqiang Huang，Quasi-1D van der Waals Antiferromagnetic CrZr4Te14 with Large In-Plane Anisotropic Negative Magnetoresistance，Adv. Mater.2022

24. Zhongjie Wang, Lu Liu, Haoran Zheng, Meng Zhao, Ke Yang, Chunzheng Wang, Fang Yang, Hua Wu, and Chunlei Gao，Direct observation of the Mottness and p–d orbital hybridization in the epitaxial monolayer α-RuCl3，Nanoscale,2022

25. Di Lu, Ke Yang, Lu Liu, Guangyu Wang, and Hua Wu，Spin–Orbital States and Strong Antiferromagnetism of Layered Eu2SrFe2O6 and Sr3Fe2O4Cl2，Inorg. Chem，2022

26. Ke Yang, Wenjing Xu, Di Lu, Yuxuan Zhou, Lu Liu, Yaozhenghang Ma, Guangyu Wang, and Hua Wu，Magnetic frustration in the cubic double perovskite Ba2NiIrO6，Phys.Rev. B，2022

27. Di Lu, Lu Liu, Yaozhenghang Ma, Ke Yang, and Hua Wu，A unique electronic state in a ferromagnetic semiconductor FeCl2 monolayer，J. Mater. Chem. C，2022

28. Zhang DM, Sun DY, Gong XG，Angell plot from the potential energy landscape perspective，Physical Review，2022

29. Zhao D, Liu F, Duan X, Sun D，Intrinsic disorder of dangling OH-bonds in the first water layer on noble metal surfaces，Computational Materials Science，2022

30. Wang J, Pan W, Sun DY.，Efficient world-line-based quantum Monte Carlo method without Hubbard–Stratonovich transformation，Scientific Reports，2022

31. Shiqing Deng#, Changsong Xu#, Shaobo Cheng, Wenbin Wang, Jing Zhu*, Yimei Zhu*, Jun Chen*，Self-Assembled LuFeO3/LuFe2O4 Heterostructure with Emergent Ferroic Orderings，Advanced Functional Materials，2022

32. Guangmeng He#, Huimin Zhang#, Jinyang Ni, Boyu Liu, Changsong Xu*, and Hongjun Xiang*，Microscopic Magnetic Origin of Rhombohedral Distortion in NiO，Chinese Physics Letters，2022

33.  Hongyu Yu#, Changsong Xu#, Xueyang Li, Feng Lou, L. Bellaiche, Zhenpeng Hu, Xingao Gong, and Hongjun Xiang*，Complex spin Hamiltonian represented by an artificial neural network，Physical Review B，2022

34. Changsong Xu, Xueyang Li, Peng Chen, Yun Zhang, Hongjun Xiang*, L. Bellaiche*，Assembling diverse skyrmionic phases in Fe3GeTe2 monolayer: the role of multiple fourth order interactions，Adv. Mater. ，2022

35. Hongyu Wang, Yuting Hu, and Yidun Wan，Extend the Levin-Wen model to two-dimensional topological orders with gapped boundary junctions，J. High Energ. Phys，2022

36. Yingcheng Li, Tao Xin, Chudan Qiu, Keren Li, Gangqin Liu, Jun Li, Yidun Wan, Dawei Lu，Dynamical-invariant-based holonomic quantum gates: Theory and experiment，Fundamental Research，2022

37. Yuting Hu, Zichang Huang, Ling-Yan Hung, and Yidun Wan，Anyon condensation: coherent states, symmetry

enriched topological phases, Goldstone theorem, and dynamical rearrangement of symmetry，J. High Energ. Phys. 2022

38. Hongyu Yu, Changsong Xu, Feng Lou, L. Bellaiche, Zhenpeng Hu, Xingao Gong, Hongjun Xiang，Complex Spin Hamiltonian Represented by Artificial Neural Network，PHYSICAL REVIEW B，2022

39. Gu, HY; Yin, WJ ; Gong, XG，Significant phonon anharmonicity drives phase transitions in CsPbI3，APPLIED PHYSICS LETTERS，2021

40. Jiang, ZJ ; Xu, B ; Xiang, HJ ; Bellaiche, L，Ultrahigh energy storage density in epitaxial AlN/ScN superlattices，PHYSICAL REVIEW MATERIALS，2021

41. Li, J ; Feng, JS ; Wang, PS  ; Kan, EJ ; Xiang, HJ ，Nature of spin-lattice coupling in two-dimensional CrI3 and CrGeTe3，SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY，2021

42. L. Liu, B. Zhao, J. Y. Zhang, H. R. Bao, H. Huan, Y. Xue, Y. Li, and Z. Q. Yang，Prediction of coexistence of anomalous valley Hall and quantum anomalous Hall effects in breathing kagome-honeycomb lattices，Phys. Rev. B，2021

43. H. Huan, Y. Xue, B. Zhao,G. Y. Gao, H. R. Bao, and Z. Q. Yang，Strain-induced half-valley metals and topological phase transitions in MBr2 monolayers (M = Ru, Os)，Phys. Rev. B，2021

44. Luo, L. H.,Huang, S. D.,Shang, C.,Liu, Z. P.，Resolving Activation Entropy of CO Oxidation under the Solid-Gas and Solid-Liquid Conditions from Machine Learning Simulation，ACS Catalysis，2021

45. Kang, P. L.,Shang, C.,Liu, Z. P.，Recent implementations in LASP 3.0: Global neural network potential with multiple elements and better long-range description，Chinese Journal of Chemical Physics，2021

46. Guangyu Wang, Lu Liu, Ke Yang, and Hua Wu，Guangyu Wang, Lu Liu, Ke Yang, and Hua Wu，Phys. Rev. Mater，2021

47. Ke Yang, Guangyu Wang, Lu Liu, Di Lu, and Hua Wu，Triaxial magnetic anisotropy in the two-dimensional ferromagnetic semiconductor CrSBr，Phys.Rev. B ，2021

48. Lou, F; Li, XY ; Ji, JY ; Yu, HY; Feng, JS; Gong, XG ; Xiang, HJ，PASP: Property analysis and simulation package for materials，JOURNAL OF CHEMICAL PHYSICS，2021

49.  Pan Zhang, Ji-Hui Yang, and Xin-Gao Gong，Unusual defect properties in multivalent perovskite Cs2Au2I6: A first-principles study，Phys. Rev. Mater.2021

50. Guo-Jun Zhu, Yong-Gang Xu, Xin-Gao Gong, Ji-Hui Yang, and Boris I. Yakobson，Dimensionality-Inhibited Chemical Doping in Two-Dimensional Semiconductors: The Phosphorene and MoS2 from Charge Correction Method，Nano Lett，2021

51. J. Y. Ni, X. Y. Li, D. Amoroso, X. He, J. S. Feng, E. J. Kan, S. Picozzi, and H. J. Xiang，Giant Biquadratic Exchange in 2D Magnets and Its Role in Stabilizing Ferromagnetism of Monolayers，Phys. Rev. Lett. 2021

52. Xueyang Li,Hongyu Yu, Feng Lou, Junsheng Feng, Myung-Hwan Whangbo, and Hongjun Xiang，Xueyang Li,Hongyu Yu, Feng Lou, Junsheng Feng, Myung-Hwan Whangbo, and Hongjun Xiang，Molecules ，2021

53. Yali Yang, Feng Lou, and Hongjun Xiang，Cooperative nature of ferroelectricity in two-dimensional hybrid organic–inorganic perovskites，Nano Lett，2021

54. Jing Li, JunSheng Feng, PanShuo Wang,ErJun Kan, and HongJun Xiang，Nature of spin-lattice coupling in two-dimensional CrI3 and CrGeTe3，Science China Physics Mechanics & Astronomy，2021

55. Pei-Lin Kang, Cheng Shang, Zhi-Pan Liu,Recent Implementations in LASP 3.0: Global Neural Network Potential with Multiple Elements and Better Long-Range Description, Chinese Journal of Chemical Physics，2021

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